[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]urea

C24H27N5O2S — CID 164565216

IUPAC[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]urea
SMILESNC(=O)Nc1ccc2c(c1)CN(c1ncc(Cc3ccc(N4CCOCC4)cc3)s1)CC2
InChIInChI=1S/C24H27N5O2S/c25-23(30)27-20-4-3-18-7-8-29(16-19(18)14-20)24-26-15-22(32-24)13-17-1-5-21(6-2-17)28-9-11-31-12-10-28/h1-6,14-15H,7-13,16H2,(H3,25,27,30)
InChIKeyMKWJBCJABQSACD-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.62
Rot. Bonds5

About [2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]urea

[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]urea (PubChem CID 164565216) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is [2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]urea.

Molecular Properties

Compound Name[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]urea
PubChem CID164565216
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]urea
SMILESNC(=O)Nc1ccc2c(c1)CN(c1ncc(Cc3ccc(N4CCOCC4)cc3)s1)CC2
InChIInChI=1S/C24H27N5O2S/c25-23(30)27-20-4-3-18-7-8-29(16-19(18)14-20)24-26-15-22(32-24)13-17-1-5-21(6-2-17)28-9-11-31-12-10-28/h1-6,14-15H,7-13,16H2,(H3,25,27,30)
InChIKeyMKWJBCJABQSACD-UHFFFAOYSA-N
XLogP3.62
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]urea?
The IUPAC name of [2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]urea (CID 164565216) is [2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]urea.
What is the SMILES notation for [2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]urea?
The canonical SMILES for [2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]urea is NC(=O)Nc1ccc2c(c1)CN(c1ncc(Cc3ccc(N4CCOCC4)cc3)s1)CC2.
What is the InChIKey of [2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]urea?
The InChIKey is MKWJBCJABQSACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c25-23(30)27-20-4-3-18-7-8-29(16-19(18)14-20)24-26-15-22(32-24)13-17-1-5-21(6-2-17)28-9-11-31-12-10-28/h1-6,14-15H,7-13,16H2,(H3,25,27,30).
What are the key properties of [2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]urea?
[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]urea has a molecular weight of 449.58 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]urea is sourced from PubChem (CID 164565216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).